PubChemLite - 3-quinolinecarboxylic acid, 7-[4-[[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl]-3-methyl-1-piperazinyl]-1-ethyl-6,8-difluoro-1,4-dihydro-4-oxo- (C31H28Cl2F2N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(C(C3)C)C(=O)CC4=CC=CC=C4NC5=C(C=CC=C5Cl)Cl)F)C(=O)O

InChI

InChI=1S/C31H28Cl2F2N4O4/c1-3-37-16-20(31(42)43)30(41)19-14-23(34)29(26(35)28(19)37)38-11-12-39(17(2)15-38)25(40)13-18-7-4-5-10-24(18)36-27-21(32)8-6-9-22(27)33/h4-10,14,16-17,36H,3,11-13,15H2,1-2H3,(H,42,43)

InChIKey

ZOJFKQGWBPZDLA-UHFFFAOYSA-N

Compound name

7-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-methylpiperazin-1-yl]-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	629.15285	247.1
[M+Na]+	651.13479	255.3
[M-H]-	627.13829	252.0
[M+NH4]+	646.17939	245.9
[M+K]+	667.10873	246.4
[M+H-H2O]+	611.14283	232.4
[M+HCOO]-	673.14377	246.2
[M+CH3COO]-	687.15942	250.4
[M+Na-2H]-	649.12024	239.8
[M]+	628.14502	249.2
[M]-	628.14612	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.15285

247.1

[M+Na]+

651.13479

255.3

[M-H]-

627.13829

252.0

[M+NH4]+

646.17939

245.9

[M+K]+

667.10873

246.4

[M+H-H2O]+

611.14283

232.4

[M+HCOO]-

673.14377

246.2

[M+CH3COO]-

687.15942

250.4

[M+Na-2H]-

649.12024

239.8

[M]+

628.14502

249.2

[M]-

628.14612

249.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-quinolinecarboxylic acid, 7-[4-[[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl]-3-methyl-1-piperazinyl]-1-ethyl-6,8-difluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe